{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.125548 0.21513 0.695528 ] [ 0.374452 0.71513 0.804472 ] [ 0.374452 0.28487 0.304472 ] [ 0.125548 0.78487 0.195528 ] [ 0.625548 0.71513 0.695528 ] [ 0.874452 0.21513 0.804472 ] [ 0.874452 0.78487 0.304472 ] [ 0.625548 0.28487 0.195528 ] [ 0.5 0.888617 0.25 ] [ 0 0.611383 0.75 ] [ 0 0.388617 0.25 ] [ 0.5 0.111383 0.75 ] [ 0.246035 0.415234 0.484452 ] [ 0.246035 0.584766 0.984452 ] [ 0.5 0.415902 0.75 ] [ 0 0.084098 0.25 ] [ 0.253965 0.084766 0.515548 ] [ 0.253965 0.915234 0.015548 ] [ 0.746035 0.915234 0.484452 ] [ 0.746035 0.084766 0.984452 ] [ 0 0.915902 0.75 ] [ 0.5 0.584098 0.25 ] [ 0.753965 0.584766 0.515548 ] [ 0.753965 0.415234 0.015548 ] [ 0.88362 0.249845 0.24928 ] [ 0.367816 0.434489 0.997755 ] [ 0.61638 0.250155 0.75072 ] [ 0.884993 0.476453 0.513412 ] [ 0.132184 0.065511 0.002245 ] [ 0.367816 0.565511 0.497755 ] [ 0.615007 0.023547 0.486588 ] [ 0.61638 0.749845 0.25072 ] [ 0.384993 0.023547 0.013412 ] [ 0.132184 0.934489 0.502245 ] [ 0.88362 0.750155 0.74928 ] [ 0.115007 0.476453 0.986588 ] [ 0.38362 0.749845 0.24928 ] [ 0.867816 0.934489 0.997755 ] [ 0.11638 0.750155 0.75072 ] [ 0.384993 0.976453 0.513412 ] [ 0.632184 0.565511 0.002245 ] [ 0.867816 0.065511 0.497755 ] [ 0.115007 0.523547 0.486588 ] [ 0.11638 0.249845 0.25072 ] [ 0.884993 0.523547 0.013412 ] [ 0.632184 0.434489 0.502245 ] [ 0.38362 0.250155 0.74928 ] [ 0.615007 0.976453 0.986588 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "V" "V" "V" "V" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 15.6500164936 "source-unit" "angstrom" } "b" { "source-value" 8.98209088159 "source-unit" "angstrom" } "c" { "source-value" 11.0656994277 "source-unit" "angstrom" } "beta" { "source-value" 136.591805337 "source-unit" "degree" } }